This implementation study aims at create infrastructure to chart the experimentally sampled conformational diversity of native proteins by exploiting data from the PDB, augmented with results of state-of-the-art computational tools. By integrating resources/tools, workflows are developed to
- Compare and cluster different conformations adopted by homologs of the same protein
- Identify protein regions with different flexibility properties.
Pipelines are created to characterise conformational ensembles in terms of
- The types of motions described (thermal fluctuations; collective motions)
- Their functional relevance, using sequence information and functional annotations.
These data is integrated into the PDBe Knowledge Base and presented in the aggregated views (PDBe is an ELIXIR-Core-Data-Resource), which are freely available to the scientific community. Applications of these new capabilities is explored in a joint gap analysis with the IDP and Proteomics Communities, including joint meetings, to identify future implementations that best serve ELIXIR goals.